methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

C19H22N2O6S — CID 2304197

IUPACmethyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC
InChIInChI=1S/C19H22N2O6S/c1-13-9-10-16(26-3)17(11-13)28(24,25)21(2)12-18(22)20-15-8-6-5-7-14(15)19(23)27-4/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyUPQXHVPRXCIAHJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.05
Rot. Bonds7

About methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (PubChem CID 2304197) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
PubChem CID2304197
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Namemethyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC
InChIInChI=1S/C19H22N2O6S/c1-13-9-10-16(26-3)17(11-13)28(24,25)21(2)12-18(22)20-15-8-6-5-7-14(15)19(23)27-4/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyUPQXHVPRXCIAHJ-UHFFFAOYSA-N
XLogP2.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (CID 2304197) is methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC.
What is the InChIKey of methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The InChIKey is UPQXHVPRXCIAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-13-9-10-16(26-3)17(11-13)28(24,25)21(2)12-18(22)20-15-8-6-5-7-14(15)19(23)27-4/h5-11H,12H2,1-4H3,(H,20,22).
What are the key properties of methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate has a molecular weight of 406.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 2304197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).